tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate

C28H33ClFN5O5 — CID 70040065

About tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate

tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate (PubChem CID 70040065) has the molecular formula C28H33ClFN5O5 and a molecular weight of 574.05 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate
• PubChem CID: 70040065
• Molecular Formula: C28H33ClFN5O5
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.22
• IUPAC Name: tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(CC(=O)OC(C)(C)C)C[C@@H](C)O
• InChI: InChI=1S/C28H33ClFN5O5/c1-17(36)14-35(15-26(38)40-28(2,3)4)10-6-7-25(37)34-23-12-19-22(13-24(23)39-5)31-16-32-27(19)33-18-8-9-21(30)20(29)11-18/h6-9,11-13,16-17,36H,10,14-15H2,1-5H3,(H,34,37)(H,31,32,33)/t17-/m1/s1
• InChIKey: DPSVKEYLKARPPT-QGZVFWFLSA-N
• XLogP: 4.69
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate (CID 70040065) is tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(CC(=O)OC(C)(C)C)C[C@@H](C)O.

What is the InChIKey of tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate?

The InChIKey is DPSVKEYLKARPPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33ClFN5O5/c1-17(36)14-35(15-26(38)40-28(2,3)4)10-6-7-25(37)34-23-12-19-22(13-24(23)39-5)31-16-32-27(19)33-18-8-9-21(30)20(29)11-18/h6-9,11-13,16-17,36H,10,14-15H2,1-5H3,(H,34,37)(H,31,32,33)/t17-/m1/s1.

What are the key properties of tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate?

tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate has a molecular weight of 574.05 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-[(2R)-2-hydroxypropyl]amino]acetate is sourced from PubChem (CID 70040065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).